<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span style="orphans: 2; widows: 2; background-color: rgb(255, 255, 255);" class=""><font color="#2e2e2e" face="Arial, Helvetica, Lucida Sans Unicode, Microsoft Sans Serif, Segoe UI Symbol, STIXGeneral, Cambria Math, Arial Unicode MS, sans-serif" class="">Not sure whether this can help but, </font></span>in 2008 I worked with Cammi, Tomasi and Mennucci on this <a href="http://www.sciencedirect.com/science/article/pii/S0301010407005691" class="">http://www.sciencedirect.com/science/article/pii/S0301010407005691</a> <div class=""><div style="orphans: 2; widows: 2;" class="">"<span style="color: rgb(46, 46, 46); font-family: Arial, Helvetica, 'Lucida Sans Unicode', 'Microsoft Sans Serif', 'Segoe UI Symbol', STIXGeneral, 'Cambria Math', 'Arial Unicode MS', sans-serif; orphans: 2; widows: 2; background-color: rgb(255, 255, 255);" class="">Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure</span><span style="orphans: 2; widows: 2; background-color: rgb(255, 255, 255);" class=""><font color="#2e2e2e" face="Arial, Helvetica, Lucida Sans Unicode, Microsoft Sans Serif, Segoe UI Symbol, STIXGeneral, Cambria Math, Arial Unicode MS, sans-serif" class="">”</font></span><span style="color: rgb(46, 46, 46); font-family: Arial, Helvetica, 'Lucida Sans Unicode', 'Microsoft Sans Serif', 'Segoe UI Symbol', STIXGeneral, 'Cambria Math', 'Arial Unicode MS', sans-serif; orphans: 2; widows: 2; background-color: rgb(255, 255, 255);" class=""> Chemical Physics 344, Issue 1-2, 22, 2008 135-141 where employing a polarizable continuum model and implementing the </span><span style="color: rgb(46, 46, 46); font-family: Arial, Helvetica, 'Lucida Sans Unicode', 'Microsoft Sans Serif', 'Segoe UI Symbol', STIXGeneral, 'Cambria Math', 'Arial Unicode MS', sans-serif; background-color: rgb(255, 255, 255);" class="">analytic derivative</span> of the <span style="background-color: rgb(255, 255, 255);" class=""><font color="#2e2e2e" face="Arial, Helvetica, Lucida Sans Unicode, Microsoft Sans Serif, Segoe UI Symbol, STIXGeneral, Cambria Math, Arial Unicode MS, sans-serif" class="">quantic repulsion energy we gave a qualitative description of a single molecule confined in a “critical” condensed medium. </font></span></div><div class=""><br class=""></div><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class="">Vincenzo Verdolino, PhD</div><div class="">Computer Science Department,</div><div class="">Università della Svizzera italiana - ETH</div><div class="">Via Giuseppe Buffi 13, Lugano 6900</div><div class="">Switzerland</div><div class="">Phone: <span class="" style="background-color: rgb(255, 255, 255);">+41 58 666 48 11</span></div><div class=""><span class="" style="background-color: rgb(255, 255, 255);">Skype: vincenzo.verdolino</span></div><div class=""><span class="" style="background-color: rgb(255, 255, 255);">e-mail: <a href="mailto:verdoliv@chem.phys.ethz.ch" class="">verdoliv@chem.phys.ethz.ch</a> <a href="mailto:vincenzo.verdolino@gmail.com" class="">vincenzo.verdolino@gmail.com</a></span></div><div class=""><span class="" style="background-color: rgb(255, 255, 255);">website: <a href="http://www.gpv-ar.com" class="">www.gpv-ar.com</a></span></div></div><div class=""><br class=""></div></div><br class="Apple-interchange-newline">
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<br class=""><div><blockquote type="cite" class=""><div class="">Il giorno 10 mar 2017, alle ore 10:08, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" class="">nicola.marzari@epfl.ch</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><div class="">On 10/03/2017 09:50, Yedu Kondalu wrote:<br class=""><blockquote type="cite" class="">Dear Users/Experts,<br class=""><br class=""> I studied crystalline solids under high pressure using Quatum<br class="">espresso. Can some body suggest me to carry out the high pressure<br class="">calculations for single molecules ?<br class=""><br class="">--<br class=""></blockquote><br class="">Well, it probably doesn't make much sense for a molecule, but<br class="">in the environ module (<a href="http://quantum-environment.org" class="">quantum-environment.org</a>) there is a way to<br class="">switch on the electronic enthalpy described by Cococcioni et al. in<br class="">2005 (it was used for nanoparticles under pressure).<br class=""><span class="Apple-tab-span" style="white-space:pre"> </span><br class=""><span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space:pre"> </span>nicola<br class=""><br class="">-- <br class="">----------------------------------------------------------------------<br class="">Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br class="">Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br class=""><a href="http://theossrv1.epfl.ch/Main/Contact" class="">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" class="">http://nccr-marvel.ch/en/project</a><br class="">_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum<br class=""></div></div></blockquote></div><br class=""></div></body></html>